29 34  0  0  1  0  0  0  0  0999 V2000
   24.9001  -18.7652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.1048  -19.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6988  -19.4615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.9098  -17.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1082  -20.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3009  -18.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5714  -18.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7102  -20.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7102  -16.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1167  -16.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3072  -21.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9069  -21.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4948  -19.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5060  -17.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7256  -15.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5004  -20.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8199  -19.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3114  -16.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5224  -14.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8221  -21.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.6372  -20.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3131  -15.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1067  -17.3564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2382  -13.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2884  -14.3475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1021  -18.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8587  -13.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4303  -17.8685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4215  -20.1539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  2  0     0  0
  2  6  1  0     0  0
  3  7  1  0     0  0
  3  8  1  0     0  0
  4  9  1  0     0  0
  4 10  2  0     0  0
  5 11  1  0     0  0
  5 12  1  0     0  0
  6 13  2  0     0  0
  7 14  1  0     0  0
  9 15  1  0     0  0
 11 16  2  0     0  0
 13 17  1  0     0  0
 14 18  1  0     0  0
 15 19  2  0     0  0
 16 20  1  0     0  0
 17 21  1  0     0  0
 18 22  2  0     0  0
 18 23  1  0     0  0
 19 24  1  0     0  0
 22 25  1  0     0  0
 23 26  1  0     0  0
 24 27  2  0     0  0
  8 12  1  0     0  0
  9 14  2  0     0  0
 13 16  1  0     0  0
 19 22  1  0     0  0
 20 21  1  0     0  0
 25 27  1  0     0  0
  1 28  1  6     0  0
  3 29  1  6     0  0
M  END
> <ID>
CHEBI:7886

> <NAME>
Pachyrrhizone

> <STAR>
2

> <SYNONYM>
Pachyrrhizone

> <FORMULA>
C20H14O7

> <MASS>
366.322

> <MONOISOTOPIC_MASS>
366.07395

> <CHARGE>
0

> <SMILES>
COc1c2O[C@@H]3COc4cc5OCOc5cc4[C@@H]3C(=O)c2cc2ccoc12

> <INCHI>
InChI=1S/C20H14O7/c1-22-20-18-9(2-3-23-18)4-11-17(21)16-10-5-13-14(26-8-25-13)6-12(10)24-7-15(16)27-19(11)20/h2-6,15-16H,7-8H2,1H3/t15-,16+/m1/s1

> <INCHIKEY>
RZZBXVGBWLOHHV-CVEARBPZSA-N

> <CAS_REGISTRY_NUMBER>
42485-00-7

> <KEGG_COMPOUND_ACCESSION>
C10512

> <KNAPSACK_ACCESSION>
C00002556

$$$$